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Designing strategie...
Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application
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- Araujo, Rafael B. (author)
- Uppsala universitet,Materialteori
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- Banerjee, Amitava (author)
- Uppsala universitet,Materialteori
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- Panigrahi, Puspamitra (author)
- Uppsala universitet,Materialteori,Hindustan Univ, Ctr Clean Energy & Nanoconvergence, Chennai, Tamil Nadu, India
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- Yang, Li, 1987- (author)
- Uppsala universitet,Nanoteknologi och funktionella material
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- Strömme, Maria, 1970- (author)
- Uppsala universitet,Nanoteknologi och funktionella material
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- Sjödin, Martin, 1974- (author)
- Uppsala universitet,Nanoteknologi och funktionella material
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- Araujo, C. Moyses, 1975- (author)
- Uppsala universitet,Materialteori
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- Ahuja, Rajeev, 1965- (author)
- Uppsala universitet,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden
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(creator_code:org_t)
- 2017
- 2017
- English.
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In: Journal of Materials Chemistry A. - 2050-7488 .- 2050-7496. ; 5:9, s. 4430-4454
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- Organic compounds evolve as a promising alternative to the currently used inorganic materials in rechargeable batteries due to their low-cost, environmentally friendliness and flexibility. One of the strategies to reach acceptable energy densities and to deal with the high solubility of known organic compounds is to combine small redox active molecules, acting as capacity carrying centres, with conducting polymers. Following this strategy, it is important to achieve redox matching between the chosen molecule and the polymer backbone. Here, a synergetic approach combining theory and experiment has been employed to investigate this strategy. The framework of density functional theory connected with the reaction field method has been applied to predict the formal potential of 137 molecules and identify promising candidates for the referent application. The effects of including different ring types, e.g. fused rings or bonded rings, heteroatoms, [small pi] bonds, as well as carboxyl groups on the formal potential, has been rationalized. Finally, we have identified a number of molecules with acceptable theoretical capacities that show redox matching with thiophene-based conducting polymers which, hence, are suggested as pendent groups for the development of conducting redox polymer based electrode materials.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Nanoteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Nano-technology (hsv//eng)
Keyword
- Engineering Science with specialization in Nanotechnology and Functional Materials
- Teknisk fysik med inriktning mot nanoteknologi och funktionella material
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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Araujo, Rafael B ...
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Banerjee, Amitav ...
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Panigrahi, Puspa ...
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Yang, Li, 1987-
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Strömme, Maria, ...
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Sjödin, Martin, ...
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Araujo, C. Moyse ...
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Ahuja, Rajeev, 1 ...
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- About the subject
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- ENGINEERING AND TECHNOLOGY
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ENGINEERING AND ...
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and Nano technology
- Articles in the publication
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Journal of Mater ...
- By the university
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Karlstad University
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Uppsala University